ethyl 2-[(3E)-3-[(4-fluorophenyl)methylidene]-2-oxocyclohexyl]-2-oxoacetate

C17H17FO4 — CID 59836265

IUPACethyl 2-[(3E)-3-[(4-fluorophenyl)methylidene]-2-oxocyclohexyl]-2-oxoacetate
SMILESCCOC(=O)C(=O)C1CCC/C(=C\c2ccc(F)cc2)C1=O
InChIInChI=1S/C17H17FO4/c1-2-22-17(21)16(20)14-5-3-4-12(15(14)19)10-11-6-8-13(18)9-7-11/h6-10,14H,2-5H2,1H3/b12-10+
InChIKeySYCDPOXKEVNVNH-ZRDIBKRKSA-N
MW304.32 g/mol
LogP2.71
Rot. Bonds4

About ethyl 2-[(3E)-3-[(4-fluorophenyl)methylidene]-2-oxocyclohexyl]-2-oxoacetate

ethyl 2-[(3E)-3-[(4-fluorophenyl)methylidene]-2-oxocyclohexyl]-2-oxoacetate (PubChem CID 59836265) has the molecular formula C17H17FO4 and a molecular weight of 304.32 g/mol. Its IUPAC name is ethyl 2-[(3E)-3-[(4-fluorophenyl)methylidene]-2-oxocyclohexyl]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[(3E)-3-[(4-fluorophenyl)methylidene]-2-oxocyclohexyl]-2-oxoacetate
PubChem CID59836265
Molecular FormulaC17H17FO4
Molecular Weight304.32 g/mol
Exact Mass304.11
IUPAC Nameethyl 2-[(3E)-3-[(4-fluorophenyl)methylidene]-2-oxocyclohexyl]-2-oxoacetate
SMILESCCOC(=O)C(=O)C1CCC/C(=C\c2ccc(F)cc2)C1=O
InChIInChI=1S/C17H17FO4/c1-2-22-17(21)16(20)14-5-3-4-12(15(14)19)10-11-6-8-13(18)9-7-11/h6-10,14H,2-5H2,1H3/b12-10+
InChIKeySYCDPOXKEVNVNH-ZRDIBKRKSA-N
XLogP2.71
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.32
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3E)-3-[(4-fluorophenyl)methylidene]-2-oxocyclohexyl]-2-oxoacetate?
The IUPAC name of ethyl 2-[(3E)-3-[(4-fluorophenyl)methylidene]-2-oxocyclohexyl]-2-oxoacetate (CID 59836265) is ethyl 2-[(3E)-3-[(4-fluorophenyl)methylidene]-2-oxocyclohexyl]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[(3E)-3-[(4-fluorophenyl)methylidene]-2-oxocyclohexyl]-2-oxoacetate?
The canonical SMILES for ethyl 2-[(3E)-3-[(4-fluorophenyl)methylidene]-2-oxocyclohexyl]-2-oxoacetate is CCOC(=O)C(=O)C1CCC/C(=C\c2ccc(F)cc2)C1=O.
What is the InChIKey of ethyl 2-[(3E)-3-[(4-fluorophenyl)methylidene]-2-oxocyclohexyl]-2-oxoacetate?
The InChIKey is SYCDPOXKEVNVNH-ZRDIBKRKSA-N. The full InChI is InChI=1S/C17H17FO4/c1-2-22-17(21)16(20)14-5-3-4-12(15(14)19)10-11-6-8-13(18)9-7-11/h6-10,14H,2-5H2,1H3/b12-10+.
What are the key properties of ethyl 2-[(3E)-3-[(4-fluorophenyl)methylidene]-2-oxocyclohexyl]-2-oxoacetate?
ethyl 2-[(3E)-3-[(4-fluorophenyl)methylidene]-2-oxocyclohexyl]-2-oxoacetate has a molecular weight of 304.32 g/mol, XLogP of 2.71, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3E)-3-[(4-fluorophenyl)methylidene]-2-oxocyclohexyl]-2-oxoacetate is sourced from PubChem (CID 59836265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).